(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one

C16H24O3 — CID 53323204

IUPAC(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)O)[C@]3(C)C[C@H]12
InChIInChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1
InChIKeyFDFBRCKWUMZDTG-AYWPFRTFSA-N
MW264.36 g/mol
LogP2.68
Rot. Bonds3

About (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one

(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one (PubChem CID 53323204) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
PubChem CID53323204
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)O)[C@]3(C)C[C@H]12
InChIInChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1
InChIKeyFDFBRCKWUMZDTG-AYWPFRTFSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
The IUPAC name of (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one (CID 53323204) is (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)O)[C@]3(C)C[C@H]12.
What is the InChIKey of (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
The InChIKey is FDFBRCKWUMZDTG-AYWPFRTFSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1.
What are the key properties of (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one?
(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one has a molecular weight of 264.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one is sourced from PubChem (CID 53323204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).